MMsINC Database Search


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MMsINC code: MMs02529432

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

s1cccc1C(=O)NCC(N1CCOCC1)c1cccnc1

InChI:

InChI=1/C16H19N3O2S/c20-16(15-4-2-10-22-15)18-12-14(13-3-1-5-17-11-13)19-6-8-21-9-7-19/h1-5,10-11,14H,6-9,12H2,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1724 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.03681	SlogP: 2.0419	Reactive groups: 0

Topological Properties
Globularity: 0.124941	Sterimol/B1: 2.27951	Sterimol/B2: 3.30909	Sterimol/B3: 5.0254
Sterimol/B4: 7.25216	Sterimol/L: 15.8978

Surface and Volume Properties
Accessible surface: 543.819	Positive charged surface: 357.942	Negative charged surface: 185.877	Volume: 300.125
Hydrophobic surface: 473.757	Hydrophilic surface: 70.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02529433
NIH-ZINC04056460